tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate

C15H22N2O6 — CID 142777700

IUPACtert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-8-5-9-22-13-10-11(17(19)20)6-7-12(13)21-4/h6-7,10H,5,8-9H2,1-4H3,(H,16,18)
InChIKeyRDMVCGXUIPSHBK-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate

tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate (PubChem CID 142777700) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
PubChem CID142777700
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-8-5-9-22-13-10-11(17(19)20)6-7-12(13)21-4/h6-7,10H,5,8-9H2,1-4H3,(H,16,18)
InChIKeyRDMVCGXUIPSHBK-UHFFFAOYSA-N
XLogP2.90
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242164
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate (CID 142777700) is tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate is COc1ccc([N+](=O)[O-])cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate?
The InChIKey is RDMVCGXUIPSHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-8-5-9-22-13-10-11(17(19)20)6-7-12(13)21-4/h6-7,10H,5,8-9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate?
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate has a molecular weight of 326.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate is sourced from PubChem (CID 142777700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).